Abstract

A judicious analysis of previously published experimental data leads one to conclude that the ground state of iron(II) phthalocyanine is an orbitally degenerate spin triplet (3Eg). The ligand field parameters, in relation to Racah's C, are approximately as follows: B20/C = 0.84, B40/C = 0.0074. The uniqueness of this result is demonstrated by means of a special diagram in the B20/C − B40/C plane (under additional conditions that B44/B40 = 35/3 and B/C = 0.227). The system is in a strong-ligand-field regime, which enables the use of single-determinant techniques corrected for correlations within the 3d shell of Fe.

Received 13 February 2013Accepted 31 May 2013Published online 27 June 2013

Acknowledgments:

The authors are thankful to Dr. Guillaume Radtke for helpful discussions. A significant part of this work was carried out during a three-month stay of M.D.K. at the University of Aix-Marseille and he wishes to express his gratitude to the staff at the Faculty of Sciences for hospitality and to French National Center for Scientific Research (CNRS) for financial support.